ethyl 4-({1-[3-(2-cyclopentylacetamido)phenyl]piperidin-4-yl}amino)piperidine-1-carboxylate

• ChemBase ID: 395940
• Molecular Formular: C26H40N4O3
• Molecular Mass: 456.6208
• Monoisotopic Mass: 456.31004116
• SMILES: N1(C(=O)OCC)CCC(NC2CCN(c3cc(NC(=O)CC4CCCC4)ccc3)CC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC1CCN(CC1)c1cccc(c1)NC(=O)CC1CCCC1
• InChI: InChI=1S/C26H40N4O3/c1-2-33-26(32)30-16-12-22(13-17-30)27-21-10-14-29(15-11-21)24-9-5-8-23(19-24)28-25(31)18-20-6-3-4-7-20/h5,8-9,19-22,27H,2-4,6-7,10-18H2,1H3,(H,28,31)
• InChIKey: UDCDIZXTDXWGLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-({1-[3-(2-cyclopentylacetamido)phenyl]piperidin-4-yl}amino)piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-({1-[3-(2-cyclopentylacetamido)phenyl]piperidin-4-yl}amino)piperidine-1-carboxylate
• Synonyms: ethyl 4-[(1-{3-[(cyclopentylacetyl)amino]phenyl}-4-piperidinyl)amino]-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.09315
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.18596314
• LogD (pH = 7.4): 0.22502732
• Log P: 3.050093
• Molar Refractivity: 132.7768 cm^3
• Polarizability: 50.737953 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.61
• LOG S: -6.85
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6